1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid

C13H14F2O8S — CID 163698270

IUPAC1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C(C2)C3=O
InChIInChI=1S/C13H14F2O8S/c14-13(15,24(19,20)21)11(18)22-5-9(16)23-12-2-6-1-7(3-12)10(17)8(6)4-12/h6-8H,1-5H2,(H,19,20,21)
InChIKeyJYTDTMOYMOONBL-UHFFFAOYSA-N
MW368.31 g/mol
LogP0.31
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid (PubChem CID 163698270) has the molecular formula C13H14F2O8S and a molecular weight of 368.31 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
PubChem CID163698270
Molecular FormulaC13H14F2O8S
Molecular Weight368.31 g/mol
Exact Mass368.04
IUPAC Name1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C(C2)C3=O
InChIInChI=1S/C13H14F2O8S/c14-13(15,24(19,20)21)11(18)22-5-9(16)23-12-2-6-1-7(3-12)10(17)8(6)4-12/h6-8H,1-5H2,(H,19,20,21)
InChIKeyJYTDTMOYMOONBL-UHFFFAOYSA-N
XLogP0.31
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 162573230
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 118265591
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 118265746
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid (CID 163698270) is 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C(C2)C3=O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid?
The InChIKey is JYTDTMOYMOONBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O8S/c14-13(15,24(19,20)21)11(18)22-5-9(16)23-12-2-6-1-7(3-12)10(17)8(6)4-12/h6-8H,1-5H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid has a molecular weight of 368.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 163698270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).